2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate

C32H33FN2O6 — CID 141493278

About 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate

2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate (PubChem CID 141493278) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate
• PubChem CID: 141493278
• Molecular Formula: C32H33FN2O6
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate
• SMILES: CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCCOC(=O)c2cccnc2)c(-c2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C32H33FN2O6/c1-21(2)35-28-8-4-3-7-27(28)31(22-9-11-24(33)12-10-22)29(35)14-13-25(36)18-26(37)19-30(38)40-16-17-41-32(39)23-6-5-15-34-20-23/h3-15,20-21,25-26,36-37H,16-19H2,1-2H3/b14-13+/t25-,26-/m1/s1
• InChIKey: HVIYJOUPAAEYTJ-DASKCANNSA-N
• XLogP: 5.34
• TPSA: 110.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate?

The IUPAC name of 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate (CID 141493278) is 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate.

What is the SMILES notation for 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate?

The canonical SMILES for 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCCOC(=O)c2cccnc2)c(-c2ccc(F)cc2)c2ccccc21.

What is the InChIKey of 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate?

The InChIKey is HVIYJOUPAAEYTJ-DASKCANNSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-21(2)35-28-8-4-3-7-27(28)31(22-9-11-24(33)12-10-22)29(35)14-13-25(36)18-26(37)19-30(38)40-16-17-41-32(39)23-6-5-15-34-20-23/h3-15,20-21,25-26,36-37H,16-19H2,1-2H3/b14-13+/t25-,26-/m1/s1.

What are the key properties of 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate?

2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate has a molecular weight of 560.62 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate is sourced from PubChem (CID 141493278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).